Efficient and stable conversion of ethanol/acetaldehyde to 1,3-butadiene over a Zr1/NC@SBA-15 single-atom catalyst

doi:10.1016/S1872-2067(26)65130-3

Abstract

Abstract:

The design of high-performance single-atom catalysts (SACs) with excellent stability for the ethanol-to-1,3-butadiene (1,3-BD) (ETB) process remains a significant challenge and has rarely been reported. Herein, a Zr single-atom catalyst Zr₁/NC@SBA-15 was constructed and employed in the ETB process. Compared with the conventional nano-Zr_/SBA-15 catalyst, the Zr₁/NC@SBA-15 catalyst delivered notably higher performance: the reactant conversion exceeded 80%, the selectivity toward 1,3-BD was above 70%, and unprecedentedly high stability of 300 h on stream was achieved without notable deactivation. Systematic characterizations, operando spectroscopy, and density functional theory calculations revealed that the Zr atoms were uniformly dispersed on the Zr₁/NC@SBA-15 catalyst in the single-atom state, forming abundant Lewis acid sites (LAS) of [(Si-N)-Zr(O-Si)₂(OH)]. A dual acetaldehyde adsorption mode was proposed for the ETB reaction over the Zr₁/NC@SBA-15 catalyst. The rate-determining step of acetaldehyde condensation proceeded via the Langmuir-Hinshelwood mechanism over the [(Si-N)-Zr(O-Si)₂(OH)] sites, with apparent activation energy decreased by 18.8 kJ/mol compared with that over the nano-Zr_/SBA-15 catalyst. The N-coordinated single Zr atom with lowered energy endows the Zr₁/NC@SBA-15 catalyst with outstanding stability during the reaction; meanwhile, the unique coordination of the [(Si-N)-Zr(O-Si)₂(OH)] sites and the enhanced LAS acidity result in the high activity of Zr₁/NC@SBA-15 in the ETB reaction. This work provides a good example of SAC application in the ETB process and opens a new route for exploring more effective catalysts.

Key words: Ethanol, Acetaldehyde, 1,3-Butadiene, Single-atom catalyst, Aldol condensation, Zirconium-based catalyst

Yujia Zhao, Xianquan Li, Rizheng Jing, Jifeng Pang, Wenguang Yu, Hua Wang, Feifei Xu, Mingyuan Zheng. Efficient and stable conversion of ethanol/acetaldehyde to 1,3-butadiene over a Zr₁/NC@SBA-15 single-atom catalyst[J]. Chinese Journal of Catalysis, 2026, 91: 327-340.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(26)65130-3

https://www.cjcatal.com/EN/Y2026/V91/I12/327

Figures/Tables 7

Fig. 1. (a) Schematic illustration of the synthesis of Zr1/NC@SBA-15 and nano-Zr/SBA-15 catalysts. (b) Catalytic performance of the Zr-SBA-15 catalysts at 350 °C and a WHSV of 0.96 h-1. (c) Effect of temperature on Zr1/NC@SBA-15 at a WHSV of 0.96 h-1. (d) Effect of WHSV on Zr1/NC@SBA-15 at 350 °C. Stability tests over Zr/SBA-15 (e) and Zr1/NC@SBA-15 (f) (350 °C, WHSV 0.96 h-1). (g) Comparison of ETB performance over Zr1/NC@SBA-15 and other catalysts reported in literature. CRH, CROH, ELE, DEE, EA are abbreviations for crotonaldehyde, crotyl alcohol, ethylene, diethyl ether, ethyl acetate. The “Others” category mainly includes propylene, butanol, butenes and C6+ species.

Fig. 2. (a) XRD patterns of the as-synthesized Zr-SBA-15 catalysts. AC-HAADF-STEM images and EDS mapping of Zr1/NC@SBA-15 (b) and Zr/SBA-15 (c). XANES (d) and k3-weighted Fourier transform (e) spectra of Zr foil, ZrO2 and the Zr-SBA-15 catalysts; CO-FTIR spectra of Zr/SBA-15 (f) and Zr1/NC@SBA-15 (g).

Fig. 3. (a) Schematic illustration of possible structures of single Zr sites in Zr1/NC@SBA-15. (b) DFT calculated energies of these structures.

Fig. 4. Py-FTIR spectra (a) and 31P MAS NMR spectra (b) of TMP adsorption on the Zr-SBA-15 catalysts. (c) LAS and BAS amounts quantified from 31P MAS NMR spectra. (d) NH3-TPD profiles of the Zr-SBA-15 catalysts.

Fig. 5. In-situ FTIR spectra for the adsorption of EtOH (blue), ACH (green), and EtOH+ACH (red) at 30 °C over Zr/SBA-15 (a) and Zr1/NC@SBA-15 (c) catalysts. EtOH+ACH-TPD profiles of Zr/SBA-15 (b) and Zr1/NC@SBA-15 catalysts (d). Adsorption energies of single ACH and two ACH molecules over [Zr(O-Si)3(OH)] and [(Si-N)Zr(O-Si)2(OH)] sites calculated by D

Fig. 6. Operando EtOH/ACH-TPSR profiles over Zr/SBA-15 (a) and Zr1/NC@SBA-15 (b) catalysts; In-situ reactant-FTIR spectra over Zr/SBA-15 (c) and Zr1/NC@SBA-15 (d) catalysts. (e) Free energies of the E-R and L-H mechanisms calculated by DFT at the [(Si-N)Zr(O-Si)2(OH)] site of the Zr1/NC@SBA-15 catalyst.

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Efficient and stable conversion of ethanol/acetaldehyde to 1,3-butadiene over a Zr₁/NC@SBA-15 single-atom catalyst

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